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[(3aR,5S,6R,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate

PubChem CID: 162913074

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Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 691.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(3aR,5S,6R,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C22H32O6
Prediction Swissadme 1.0
Inchi Key LOBTUTHTMBAWQV-VRRLNDPFSA-N
Fcsp3 0.6363636363636364
Logs -3.75
Rotatable Bond Count 2.0
Logd 2.501
Compound Name [(3aR,5S,6R,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 392.22
Formal Charge 0.0
Monoisotopic Mass 392.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 392.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 2.0
Esol -3.4644504000000014
Inchi InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/t17-,18+,19+,20-,22-/m1/s1
Smiles CC1=CCC[C@@]([C@H](C[C@H]2[C@H]([C@H](C(=CCC1)C)OC(=O)C)OC(=O)C2=C)O)(C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Nivulia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pterocaulon Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients
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